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Hartree-Fock-methode×Dichtheidsfunctionaaltheorie×
VakgebiedKwantumcomputingKwantumcomputing
FamilieMachine learningMachine learning
Jaar van ontstaan19281965
GrondleggerDouglas Hartree and Vladimir FockWalter Kohn
TypeElectronic structure methodElectronic structure method
Oorspronkelijke bronFock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗
AliassenHF, self-consistent fieldDFT, Kohn-Sham equations
Verwant44
SamenvattingThe Hartree-Fock (HF) method is a foundational self-consistent field approach for solving the many-electron Schrödinger equation. Developed independently by Douglas Hartree and Vladimir Fock in the late 1920s, it approximates the ground state by assuming electrons move in an average field generated by all other electrons, enabling tractable quantum chemistry calculations.Density Functional Theory (DFT) is a computational method for determining the properties of materials and molecules by modeling the ground state electron density. Developed by Walter Kohn and Lu Jeu Sham in the 1960s, DFT reduces the complexity of quantum chemistry from tracking individual electron coordinates to optimizing the total electron density, enabling efficient simulations of large molecular and condensed-matter systems.
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